MMsINC Database Search


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MMsINC code: MMs02706330

Type: Neutral
Formula: C₁₈H₁₉ClN₂O

SMILES:

Clc1ccc(cc1N)-c1oc2c(n1)cc(cc2)C(CCC)C

InChI:

InChI=1/C18H19ClN2O/c1-3-4-11(2)12-6-8-17-16(10-12)21-18(22-17)13-5-7-14(19)15(20)9-13/h5-11H,3-4,20H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2532 kcal/mol

Physical Properties
Molecular Weight: 314.816 g/mol	logS: -7.69052	SlogP: 5.634	Reactive groups: 0

Topological Properties
Globularity: 0.0437836	Sterimol/B1: 2.39138	Sterimol/B2: 4.19016	Sterimol/B3: 4.67146
Sterimol/B4: 5.93239	Sterimol/L: 19.3581

Surface and Volume Properties
Accessible surface: 583.096	Positive charged surface: 347.537	Negative charged surface: 235.559	Volume: 305.625
Hydrophobic surface: 447.119	Hydrophilic surface: 135.977

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.