MMsINC Database Search


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MMsINC code: MMs01219786

Type: Neutral
Formula: C₂₁H₂₉ClN₄O

SMILES:

Clc1ccccc1-n1nc(CCC)c(C(=O)N2CCN(CC2)C)c1CCC

InChI:

InChI=1/C21H29ClN4O/c1-4-8-17-20(21(27)25-14-12-24(3)13-15-25)19(9-5-2)26(23-17)18-11-7-6-10-16(18)22/h6-7,10-11H,4-5,8-9,12-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.045 kcal/mol

Physical Properties
Molecular Weight: 388.943 g/mol	logS: -4.42071	SlogP: 3.81824	Reactive groups: 0

Topological Properties
Globularity: 0.202014	Sterimol/B1: 2.34963	Sterimol/B2: 4.0233	Sterimol/B3: 4.56485
Sterimol/B4: 10.2018	Sterimol/L: 14.8848

Surface and Volume Properties
Accessible surface: 656.713	Positive charged surface: 450.182	Negative charged surface: 206.531	Volume: 390.125
Hydrophobic surface: 579.102	Hydrophilic surface: 77.611

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01219787
COMGENEX-ZINC06873000