MMsINC Database Search


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MMsINC code: MMs00334394

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₂

SMILES:

Clc1cc(ccc1)COc1ccc(cc1OC)CNCc1cccnc1

InChI:

InChI=1/C21H21ClN2O2/c1-25-21-11-16(12-24-14-18-5-3-9-23-13-18)7-8-20(21)26-15-17-4-2-6-19(22)10-17/h2-11,13,24H,12,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0841 kcal/mol

Physical Properties
Molecular Weight: 368.864 g/mol	logS: -4.23809	SlogP: 5.4116	Reactive groups: 0

Topological Properties
Globularity: 0.0809834	Sterimol/B1: 2.11762	Sterimol/B2: 3.34798	Sterimol/B3: 5.58238
Sterimol/B4: 8.29611	Sterimol/L: 19.3702

Surface and Volume Properties
Accessible surface: 689.529	Positive charged surface: 441.772	Negative charged surface: 247.757	Volume: 358.5
Hydrophobic surface: 631.527	Hydrophilic surface: 58.002

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00334395
ASINEX-ZINC04413616