MMsINC Database Search


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MMsINC code: MMs02956315

Type: Neutral
Formula: C₂₁H₂₀N₂

SMILES:

n1(c2c(cc(cc2)CNc2ccccc2)c2c1cccc2)CC

InChI:

InChI=1/C21H20N2/c1-2-23-20-11-7-6-10-18(20)19-14-16(12-13-21(19)23)15-22-17-8-4-3-5-9-17/h3-14,22H,2,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1981 kcal/mol

Physical Properties
Molecular Weight: 300.405 g/mol	logS: -5.30704	SlogP: 5.9593	Reactive groups: 0

Topological Properties
Globularity: 0.062065	Sterimol/B1: 2.34218	Sterimol/B2: 2.96018	Sterimol/B3: 4.37467
Sterimol/B4: 8.32741	Sterimol/L: 17.1051

Surface and Volume Properties
Accessible surface: 575.015	Positive charged surface: 337.594	Negative charged surface: 227.518	Volume: 317.25
Hydrophobic surface: 534.932	Hydrophilic surface: 40.083

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.