MMsINC Database Search


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MMsINC code: MMs03153797

Type: Neutral
Formula: C₂₅H₂₅N₃

SMILES:

n1cc(n(C)c1NCc1ccc(cc1)CC)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H25N3/c1-3-19-9-11-20(12-10-19)17-26-25-27-18-24(28(25)2)23-15-13-22(14-16-23)21-7-5-4-6-8-21/h4-16,18H,3,17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0561 kcal/mol

Physical Properties
Molecular Weight: 367.496 g/mol	logS: -7.85991	SlogP: 6.55417	Reactive groups: 0

Topological Properties
Globularity: 0.016794	Sterimol/B1: 3.60006	Sterimol/B2: 3.79914	Sterimol/B3: 4.04582
Sterimol/B4: 5.16808	Sterimol/L: 23.9575

Surface and Volume Properties
Accessible surface: 687.15	Positive charged surface: 431.947	Negative charged surface: 245.385	Volume: 388.625
Hydrophobic surface: 623.01	Hydrophilic surface: 64.14

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.