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CHEMDIV-ZINC04791343

MMsINC code: MMs00956150

Type: Ionized
Formula: C₂₄H₂₉N₄O₄+

SMILES:

O=C1N(CCOC)C(=O)Nc2c1ccc(c2)C(=O)NC1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C24H28N4O4/c1-32-14-13-28-23(30)20-8-7-18(15-21(20)26-24(28)31)22(29)25-19-9-11-27(12-10-19)16-17-5-3-2-4-6-17/h2-8,15,19H,9-14,16H2,1H3,(H,25,29)(H,26,31)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.6517 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 437.52 g/mol	logS: -4.31446	SlogP: 1.5644	Reactive groups: 0

Topological Properties
Globularity: 0.0426576	Sterimol/B1: 2.57041	Sterimol/B2: 2.8511	Sterimol/B3: 5.1439
Sterimol/B4: 6.95139	Sterimol/L: 22.2183

Surface and Volume Properties
Accessible surface: 760.125	Positive charged surface: 546.497	Negative charged surface: 213.628	Volume: 425.75
Hydrophobic surface: 605.633	Hydrophilic surface: 154.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00956149
CHEMDIV-ZINC04791343