MMsINC Database Search


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MMsINC code: MMs01176090

Type: Neutral
Formula: C₂₄H₂₃N₃O

SMILES:

O=C(N(Cc1cc2c(nc1)cccc2)CCCC)c1cc2c(nc1)cccc2

InChI:

InChI=1/C24H23N3O/c1-2-3-12-27(17-18-13-19-8-4-6-10-22(19)25-15-18)24(28)21-14-20-9-5-7-11-23(20)26-16-21/h4-11,13-16H,2-3,12,17H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.792 kcal/mol

Physical Properties
Molecular Weight: 369.468 g/mol	logS: -5.4142	SlogP: 5.4919	Reactive groups: 0

Topological Properties
Globularity: 0.072381	Sterimol/B1: 2.29445	Sterimol/B2: 3.95113	Sterimol/B3: 3.98724
Sterimol/B4: 9.91164	Sterimol/L: 17.3517

Surface and Volume Properties
Accessible surface: 636.077	Positive charged surface: 395.652	Negative charged surface: 230.527	Volume: 374.75
Hydrophobic surface: 542.11	Hydrophilic surface: 93.967

Pharmacophoric Properties
Hydrogen bond donors: 0	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.