MMsINC Database Search


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MMsINC code: MMs02529403

Type: Neutral
Formula: C₂₃H₂₀ClN₃O₃

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2oc3nc4c(cc(OC)cc4)cc3c2)ccc1

InChI:

InChI=1/C23H20ClN3O3/c1-29-19-5-6-20-15(12-19)11-16-13-21(30-22(16)25-20)23(28)27-9-7-26(8-10-27)18-4-2-3-17(24)14-18/h2-6,11-14H,7-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.876 kcal/mol

Physical Properties
Molecular Weight: 421.884 g/mol	logS: -7.03157	SlogP: 4.6054	Reactive groups: 0

Topological Properties
Globularity: 0.0225969	Sterimol/B1: 3.25861	Sterimol/B2: 3.7635	Sterimol/B3: 4.91445
Sterimol/B4: 7.17715	Sterimol/L: 21.2734

Surface and Volume Properties
Accessible surface: 685.736	Positive charged surface: 414.246	Negative charged surface: 259.553	Volume: 381.375
Hydrophobic surface: 588.273	Hydrophilic surface: 97.463

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.