MMsINC Database Search


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MMsINC code: MMs02612645

Type: Neutral
Formula: C₂₁H₂₄N₂

SMILES:

n1n(cc(c1)-c1ccc(cc1)C)Cc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C21H24N2/c1-16-5-9-18(10-6-16)19-13-22-23(15-19)14-17-7-11-20(12-8-17)21(2,3)4/h5-13,15H,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2312 kcal/mol

Physical Properties
Molecular Weight: 304.437 g/mol	logS: -6.40271	SlogP: 5.47072	Reactive groups: 0

Topological Properties
Globularity: 0.071661	Sterimol/B1: 2.72658	Sterimol/B2: 3.24646	Sterimol/B3: 4.60841
Sterimol/B4: 6.01176	Sterimol/L: 18.8254

Surface and Volume Properties
Accessible surface: 603.251	Positive charged surface: 383.181	Negative charged surface: 220.07	Volume: 333
Hydrophobic surface: 521.01	Hydrophilic surface: 82.241

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.