MMsINC Database Search


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MMsINC code: MMs01024609

Type: Neutral
Formula: C₂₅H₂₃ClN₂O₂

SMILES:

Clc1ccc(cc1)Cn1c2c(cccc2)c(CNCc2ccccc2C)c1C(O)=O

InChI:

InChI=1/C25H23ClN2O2/c1-17-6-2-3-7-19(17)14-27-15-22-21-8-4-5-9-23(21)28(24(22)25(29)30)16-18-10-12-20(26)13-11-18/h2-13,27H,14-16H2,1H3,(H,29,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7721 kcal/mol

Physical Properties
Molecular Weight: 418.924 g/mol	logS: -6.17562	SlogP: 6.43862	Reactive groups: 0

Topological Properties
Globularity: 0.0694423	Sterimol/B1: 2.61993	Sterimol/B2: 3.66174	Sterimol/B3: 4.11875
Sterimol/B4: 8.96678	Sterimol/L: 19.016

Surface and Volume Properties
Accessible surface: 680.203	Positive charged surface: 356.413	Negative charged surface: 319.011	Volume: 404.25
Hydrophobic surface: 591.238	Hydrophilic surface: 88.965

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.