MMsINC Database Search


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MMsINC code: MMs01958598

Type: Neutral
Formula: C₂₁H₂₀ClN₃O

SMILES:

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

InChI:

InChI=1/C21H20ClN3O/c1-2-11-25-18-6-4-3-5-16(18)21(20(25)26)19-14(9-10-23-21)15-12-13(22)7-8-17(15)24-19/h3-8,12,23-24H,2,9-11H2,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2297 kcal/mol

Physical Properties
Molecular Weight: 365.864 g/mol	logS: -5.02818	SlogP: 4.27867	Reactive groups: 0

Topological Properties
Globularity: 0.198232	Sterimol/B1: 2.69994	Sterimol/B2: 2.82991	Sterimol/B3: 5.75107
Sterimol/B4: 7.11239	Sterimol/L: 17.0467

Surface and Volume Properties
Accessible surface: 598.402	Positive charged surface: 349.664	Negative charged surface: 242.394	Volume: 341.625
Hydrophobic surface: 520.864	Hydrophilic surface: 77.538

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.