MMsINC Database Search


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MMsINC code: MMs01339588

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

N(Nc1ccccc1)C=1CCC(CC=1)c1ccccc1

InChI:

InChI=1/C18H20N2/c1-3-7-15(8-4-1)16-11-13-18(14-12-16)20-19-17-9-5-2-6-10-17/h1-10,13,16,19-20H,11-12,14H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1564 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.40026	SlogP: 4.4547	Reactive groups: 0

Topological Properties
Globularity: 0.0407529	Sterimol/B1: 3.42602	Sterimol/B2: 3.45113	Sterimol/B3: 3.92691
Sterimol/B4: 4.33243	Sterimol/L: 18.3309

Surface and Volume Properties
Accessible surface: 536.194	Positive charged surface: 318.329	Negative charged surface: 217.865	Volume: 282.375
Hydrophobic surface: 503.621	Hydrophilic surface: 32.573

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.