MMsINC Database Search


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MMsINC code: MMs02304937

Type: Tautomer
Formula: C₂₀H₂₃N

SMILES:

N(C(Cc1ccccc1)c1ccccc1)(CC=C)CC=C

InChI:

InChI=1/C20H23N/c1-3-15-21(16-4-2)20(19-13-9-6-10-14-19)17-18-11-7-5-8-12-18/h3-14,20H,1-2,15-17H2/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.206 kcal/mol

Physical Properties
Molecular Weight: 277.411 g/mol	logS: -4.07816	SlogP: 4.73987	Reactive groups: 0

Topological Properties
Globularity: 0.36707	Sterimol/B1: 2.36389	Sterimol/B2: 2.4806	Sterimol/B3: 7.36649
Sterimol/B4: 7.93602	Sterimol/L: 14.2129

Surface and Volume Properties
Accessible surface: 545.075	Positive charged surface: 305.748	Negative charged surface: 239.326	Volume: 308.75
Hydrophobic surface: 451.257	Hydrophilic surface: 93.818

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

search links for this molecule:

Parent related molecule:

MMs02304936
NCID-ZINC01668857