MMsINC Database Search


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MMsINC code: MMs01170218

Type: Neutral
Formula: C₂₅H₂₉ClN₂O₂

SMILES:

Clc1cc(ccc1)Cn1cccc1CN(C(=O)c1ccc(OC)cc1)CCCCC

InChI:

InChI=1/C25H29ClN2O2/c1-3-4-5-15-28(25(29)21-11-13-24(30-2)14-12-21)19-23-10-7-16-27(23)18-20-8-6-9-22(26)17-20/h6-14,16-17H,3-5,15,18-19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7572 kcal/mol

Physical Properties
Molecular Weight: 424.972 g/mol	logS: -5.79506	SlogP: 6.5638	Reactive groups: 0

Topological Properties
Globularity: 0.100281	Sterimol/B1: 2.48104	Sterimol/B2: 4.10021	Sterimol/B3: 5.49205
Sterimol/B4: 10.4464	Sterimol/L: 18.8199

Surface and Volume Properties
Accessible surface: 736.486	Positive charged surface: 444.994	Negative charged surface: 291.492	Volume: 426.5
Hydrophobic surface: 652.285	Hydrophilic surface: 84.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.