MMsINC Database Search


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MMsINC code: MMs02388959

Type: Neutral
Formula: C₂₄H₂₇N₃

SMILES:

N(C)(C)c1ccc(cc1)C(c1ccc(N(C)C)cc1)=C1C=CC(=NC)C=C1

InChI:

InChI=1/C24H27N3/c1-25-21-12-6-18(7-13-21)24(19-8-14-22(15-9-19)26(2)3)20-10-16-23(17-11-20)27(4)5/h6-17H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.174 kcal/mol

Physical Properties
Molecular Weight: 357.501 g/mol	logS: -5.40621	SlogP: 4.63459	Reactive groups: 0

Topological Properties
Globularity: 0.0984255	Sterimol/B1: 2.57466	Sterimol/B2: 3.45489	Sterimol/B3: 3.56935
Sterimol/B4: 13.0106	Sterimol/L: 16.4045

Surface and Volume Properties
Accessible surface: 677.276	Positive charged surface: 518.516	Negative charged surface: 155.146	Volume: 384.125
Hydrophobic surface: 654.28	Hydrophilic surface: 22.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.