MMsINC Database Search


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MMsINC code: MMs01157714

Type: Neutral
Formula: C₂₅H₂₉ClN₂O

SMILES:

Clc1ccc(cc1)-c1n(c(C)c(c1)C(=O)NCCCCCC)-c1ccccc1C

InChI:

InChI=1/C25H29ClN2O/c1-4-5-6-9-16-27-25(29)22-17-24(20-12-14-21(26)15-13-20)28(19(22)3)23-11-8-7-10-18(23)2/h7-8,10-15,17H,4-6,9,16H2,1-3H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5828 kcal/mol

Physical Properties
Molecular Weight: 408.973 g/mol	logS: -7.37007	SlogP: 6.72464	Reactive groups: 0

Topological Properties
Globularity: 0.0400796	Sterimol/B1: 3.99445	Sterimol/B2: 4.41123	Sterimol/B3: 6.01508
Sterimol/B4: 6.73814	Sterimol/L: 20.9805

Surface and Volume Properties
Accessible surface: 737.401	Positive charged surface: 445.573	Negative charged surface: 291.828	Volume: 420.125
Hydrophobic surface: 670.428	Hydrophilic surface: 66.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.