MMsINC Database Search


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MMsINC code: MMs00235437

Type: Neutral
Formula: C₂₁H₂₃ClN₄O

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(CC1)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C21H23ClN4O/c1-13-9-14(2)11-17(10-13)23-21(27)26-7-5-15(6-8-26)20-24-18-4-3-16(22)12-19(18)25-20/h3-4,9-12,15H,5-8H2,1-2H3,(H,23,27)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2 kcal/mol

Physical Properties
Molecular Weight: 382.895 g/mol	logS: -5.51216	SlogP: 5.24464	Reactive groups: 0

Topological Properties
Globularity: 0.0624223	Sterimol/B1: 2.34827	Sterimol/B2: 2.61171	Sterimol/B3: 5.73883
Sterimol/B4: 7.05131	Sterimol/L: 20.8903

Surface and Volume Properties
Accessible surface: 665.148	Positive charged surface: 399.057	Negative charged surface: 266.091	Volume: 366.125
Hydrophobic surface: 596.628	Hydrophilic surface: 68.52

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.