MMsINC Database Search


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MMsINC code: MMs02891058

Type: Neutral
Formula: C₂₀H₂₀ClN₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]c3c(c2)cccc3)c(cc1)C

InChI:

InChI=1/C20H20ClN3O/c1-14-6-7-16(21)13-19(14)23-8-10-24(11-9-23)20(25)18-12-15-4-2-3-5-17(15)22-18/h2-7,12-13,22H,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.919 kcal/mol

Physical Properties
Molecular Weight: 353.853 g/mol	logS: -4.63319	SlogP: 4.09212	Reactive groups: 0

Topological Properties
Globularity: 0.113565	Sterimol/B1: 2.09138	Sterimol/B2: 4.09248	Sterimol/B3: 5.01226
Sterimol/B4: 7.79111	Sterimol/L: 16.9254

Surface and Volume Properties
Accessible surface: 592.445	Positive charged surface: 332.482	Negative charged surface: 254.541	Volume: 336.25
Hydrophobic surface: 535.219	Hydrophilic surface: 57.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.