MMsINC Database Search


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MMsINC code: MMs01020400

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)N1CCC(CC1)C)C)C

InChI:

InChI=1/C21H23ClN4O/c1-13-8-10-25(11-9-13)21(27)16-12-14(2)23-20-19(16)15(3)24-26(20)18-7-5-4-6-17(18)22/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.905 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -6.03497	SlogP: 4.56284	Reactive groups: 0

Topological Properties
Globularity: 0.107186	Sterimol/B1: 2.06155	Sterimol/B2: 4.22405	Sterimol/B3: 4.37949
Sterimol/B4: 8.98532	Sterimol/L: 17.5671

Surface and Volume Properties
Accessible surface: 631.47	Positive charged surface: 390.681	Negative charged surface: 236.706	Volume: 366.375
Hydrophobic surface: 578.98	Hydrophilic surface: 52.49

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: no related molecules available.