MMsINC Database Search


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MMsINC code: MMs01014001

Type: Neutral
Formula: C₂₁H₁₉ClN₄O₂

SMILES:

Clc1ccc(cc1)CCNC(=O)CN1N=C(n2c(cc3c2cccc3)C1=O)C

InChI:

InChI=1/C21H19ClN4O2/c1-14-24-25(13-20(27)23-11-10-15-6-8-17(22)9-7-15)21(28)19-12-16-4-2-3-5-18(16)26(14)19/h2-9,12H,10-11,13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7513 kcal/mol

Physical Properties
Molecular Weight: 394.862 g/mol	logS: -5.24828	SlogP: 3.29087	Reactive groups: 0

Topological Properties
Globularity: 0.0656404	Sterimol/B1: 2.31311	Sterimol/B2: 4.58721	Sterimol/B3: 4.79336
Sterimol/B4: 7.22655	Sterimol/L: 20.9123

Surface and Volume Properties
Accessible surface: 663.859	Positive charged surface: 350.612	Negative charged surface: 307.77	Volume: 363.5
Hydrophobic surface: 554.809	Hydrophilic surface: 109.05

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.