MMsINC Database Search


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MMsINC code: MMs01958662

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1cc2c3c([nH]c2cc1)C1(NCC3)c2c(N(C)C1=O)cccc2

InChI:

InChI=1/C19H16ClN3O/c1-23-16-5-3-2-4-14(16)19(18(23)24)17-12(8-9-21-19)13-10-11(20)6-7-15(13)22-17/h2-7,10,21-22H,8-9H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5785 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -4.4992	SlogP: 3.49847	Reactive groups: 0

Topological Properties
Globularity: 0.21849	Sterimol/B1: 2.3663	Sterimol/B2: 4.75871	Sterimol/B3: 5.21974
Sterimol/B4: 6.98601	Sterimol/L: 14.8343

Surface and Volume Properties
Accessible surface: 546.126	Positive charged surface: 320.525	Negative charged surface: 219.256	Volume: 309.125
Hydrophobic surface: 486.179	Hydrophilic surface: 59.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.