MMsINC Database Search


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MMsINC code: MMs00782613

Type: Tautomer
Formula: C₂₃H₂₉N₃

SMILES:

[nH]1cc(c2c1cccc2)CN1CCC(N(Cc2ccccc2)CC)CC1

InChI:

InChI=1/C23H29N3/c1-2-26(17-19-8-4-3-5-9-19)21-12-14-25(15-13-21)18-20-16-24-23-11-7-6-10-22(20)23/h3-11,16,21,24H,2,12-15,17-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7142 kcal/mol

Physical Properties
Molecular Weight: 347.506 g/mol	logS: -4.09161	SlogP: 5.1872	Reactive groups: 0

Topological Properties
Globularity: 0.107259	Sterimol/B1: 2.13038	Sterimol/B2: 3.4046	Sterimol/B3: 4.60568
Sterimol/B4: 7.94364	Sterimol/L: 16.5196

Surface and Volume Properties
Accessible surface: 641.444	Positive charged surface: 428.58	Negative charged surface: 209.377	Volume: 371.125
Hydrophobic surface: 567.649	Hydrophilic surface: 73.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Parent related molecule:

MMs00782612
CHEMBRIDGE-ZINC04745640