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CHEMDIV-ZINC04911001

MMsINC code: MMs00964602

Type: Ionized
Formula: C₂₄H₂₉N₄O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc(nc2c1cccc2)Nc1cc(ccc1C)C

InChI:

InChI=1/C24H28N4O2/c1-17-7-8-18(2)22(15-17)27-23-16-20(19-5-3-4-6-21(19)26-23)24(29)25-9-10-28-11-13-30-14-12-28/h3-8,15-16H,9-14H2,1-2H3,(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)=105.328 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -4.8505	SlogP: 2.24014	Reactive groups: 0

Topological Properties
Globularity: 0.0383282	Sterimol/B1: 2.17518	Sterimol/B2: 5.45102	Sterimol/B3: 6.40708
Sterimol/B4: 6.71081	Sterimol/L: 19.7751

Surface and Volume Properties
Accessible surface: 730.296	Positive charged surface: 516.087	Negative charged surface: 209.514	Volume: 412
Hydrophobic surface: 631.768	Hydrophilic surface: 98.528

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00964601
CHEMDIV-ZINC04911001