MMsINC Database Search


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MMsINC code: MMs00283508

Type: Neutral
Formula: C₂₀H₂₁N

SMILES:

N#C\C=C\c1ccc(cc1)-c1ccc(cc1)CCCCC

InChI:

InChI=1/C20H21N/c1-2-3-4-6-17-8-12-19(13-9-17)20-14-10-18(11-15-20)7-5-16-21/h5,7-15H,2-4,6H2,1H3/b7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4315 kcal/mol

Physical Properties
Molecular Weight: 275.395 g/mol	logS: -7.20281	SlogP: 5.62305	Reactive groups: 0

Topological Properties
Globularity: 0.0285407	Sterimol/B1: 2.43008	Sterimol/B2: 3.17852	Sterimol/B3: 4.18182
Sterimol/B4: 4.27101	Sterimol/L: 21.5506

Surface and Volume Properties
Accessible surface: 590.285	Positive charged surface: 335.867	Negative charged surface: 244.06	Volume: 306.5
Hydrophobic surface: 480.526	Hydrophilic surface: 109.759

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.