MMsINC Database Search


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MMsINC code: MMs02736265

Type: Neutral
Formula: C₂₀H₂₇ClN₄O₂

SMILES:

Clc1ccccc1-n1nc(cc1NC(=O)CN(C(=O)C)CCC)C(C)(C)C

InChI:

InChI=1/C20H27ClN4O2/c1-6-11-24(14(2)26)13-19(27)22-18-12-17(20(3,4)5)23-25(18)16-10-8-7-9-15(16)21/h7-10,12H,6,11,13H2,1-5H3,(H,22,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.033 kcal/mol

Physical Properties
Molecular Weight: 390.915 g/mol	logS: -4.30805	SlogP: 4.0202	Reactive groups: 0

Topological Properties
Globularity: 0.153418	Sterimol/B1: 2.33856	Sterimol/B2: 5.36814	Sterimol/B3: 7.23334
Sterimol/B4: 8.19169	Sterimol/L: 15.5448

Surface and Volume Properties
Accessible surface: 677.183	Positive charged surface: 407.076	Negative charged surface: 270.107	Volume: 381.25
Hydrophobic surface: 541.644	Hydrophilic surface: 135.539

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.