MMsINC Database Search


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MMsINC code: MMs03964715

Type: Neutral
Formula: C₂₁H₂₂ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2n(c3c(cc(cc3)C)c2)C)ccc1

InChI:

InChI=1/C21H22ClN3O/c1-15-6-7-19-16(12-15)13-20(23(19)2)21(26)25-10-8-24(9-11-25)18-5-3-4-17(22)14-18/h3-7,12-14H,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.52 kcal/mol

Physical Properties
Molecular Weight: 367.88 g/mol	logS: -4.84065	SlogP: 4.46172	Reactive groups: 0

Topological Properties
Globularity: 0.0587324	Sterimol/B1: 2.36527	Sterimol/B2: 3.8062	Sterimol/B3: 4.05115
Sterimol/B4: 7.86678	Sterimol/L: 18.3564

Surface and Volume Properties
Accessible surface: 624.997	Positive charged surface: 373.777	Negative charged surface: 245.736	Volume: 353.125
Hydrophobic surface: 583.465	Hydrophilic surface: 41.532

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.