MMsINC Database Search


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MMsINC code: MMs01187669

Type: Neutral
Formula: C₂₁H₂₈ClN₃O

SMILES:

Clc1ccccc1C(=O)N(Cc1cc(N)ccc1N(C)C)C(C(C)C)C

InChI:

InChI=1/C21H28ClN3O/c1-14(2)15(3)25(21(26)18-8-6-7-9-19(18)22)13-16-12-17(23)10-11-20(16)24(4)5/h6-12,14-15H,13,23H2,1-5H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=221.164 kcal/mol

Physical Properties
Molecular Weight: 373.928 g/mol	logS: -4.63346	SlogP: 4.9415	Reactive groups: 0

Topological Properties
Globularity: 0.248931	Sterimol/B1: 2.38012	Sterimol/B2: 3.8691	Sterimol/B3: 5.20414
Sterimol/B4: 8.92997	Sterimol/L: 14.1223

Surface and Volume Properties
Accessible surface: 584.767	Positive charged surface: 381.687	Negative charged surface: 203.08	Volume: 370.625
Hydrophobic surface: 474.551	Hydrophilic surface: 110.216

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.