MMsINC Database Search


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MMsINC code: MMs00245216

Type: Neutral
Formula: C₁₈H₂₁ClN₄O

SMILES:

Clc1ccc(cc1)CNC(=O)C1CCCN(C1)c1nc(ccn1)C

InChI:

InChI=1/C18H21ClN4O/c1-13-8-9-20-18(22-13)23-10-2-3-15(12-23)17(24)21-11-14-4-6-16(19)7-5-14/h4-9,15H,2-3,10-12H2,1H3,(H,21,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8356 kcal/mol

Physical Properties
Molecular Weight: 344.846 g/mol	logS: -4.1139	SlogP: 3.23762	Reactive groups: 0

Topological Properties
Globularity: 0.0611062	Sterimol/B1: 2.93549	Sterimol/B2: 3.60073	Sterimol/B3: 4.14881
Sterimol/B4: 7.71879	Sterimol/L: 16.7682

Surface and Volume Properties
Accessible surface: 624.518	Positive charged surface: 401.358	Negative charged surface: 223.16	Volume: 329
Hydrophobic surface: 554.869	Hydrophilic surface: 69.649

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.