MMsINC Database Search


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MMsINC code: MMs02354125

Type: Tautomer
Formula: C₁₄H₂₁N

SMILES:

NC(C(C)c1ccccc1)CC=C(C)C

InChI:

InChI=1/C14H21N/c1-11(2)9-10-14(15)12(3)13-7-5-4-6-8-13/h4-9,12,14H,10,15H2,1-3H3/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9331 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.66544	SlogP: 3.4737	Reactive groups: 0

Topological Properties
Globularity: 0.146843	Sterimol/B1: 1.969	Sterimol/B2: 2.5759	Sterimol/B3: 4.83502
Sterimol/B4: 5.63555	Sterimol/L: 14.286

Surface and Volume Properties
Accessible surface: 460.344	Positive charged surface: 303.909	Negative charged surface: 156.435	Volume: 237
Hydrophobic surface: 395.864	Hydrophilic surface: 64.48

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

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:

MMs02354124
NCID-ZINC01731216