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CHEMDIV-ZINC06943202

MMsINC code: MMs01066920

Type: Ionized
Formula: C₂₄H₂₉N₄O+

SMILES:

O=C(NC1CC[NH+](CC1)Cc1ccccc1)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C24H28N4O/c1-17-8-9-20(14-18(17)2)22-15-23(27-26-22)24(29)25-21-10-12-28(13-11-21)16-19-6-4-3-5-7-19/h3-9,14-15,21H,10-13,16H2,1-2H3,(H,25,29)(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.3613 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -5.65677	SlogP: 2.93724	Reactive groups: 0

Topological Properties
Globularity: 0.0420178	Sterimol/B1: 3.49233	Sterimol/B2: 3.72205	Sterimol/B3: 4.79359
Sterimol/B4: 5.7364	Sterimol/L: 22.2703

Surface and Volume Properties
Accessible surface: 724.782	Positive charged surface: 466.323	Negative charged surface: 258.459	Volume: 406.125
Hydrophobic surface: 601.31	Hydrophilic surface: 123.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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:

MMs01066919
CHEMDIV-ZINC06943202