MMsINC Database Search


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MMsINC code: MMs01366488

Type: Tautomer
Formula: C₁₇H₂₅N

SMILES:

N(C(C)c1ccccc1)C1(CCCCC1)CC=C

InChI:

InChI=1/C17H25N/c1-3-12-17(13-8-5-9-14-17)18-15(2)16-10-6-4-7-11-16/h3-4,6-7,10-11,15,18H,1,5,8-9,12-14H2,2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.6873 kcal/mol

Physical Properties
Molecular Weight: 243.394 g/mol	logS: -3.61533	SlogP: 4.7117	Reactive groups: 0

Topological Properties
Globularity: 0.2186	Sterimol/B1: 2.00491	Sterimol/B2: 3.32575	Sterimol/B3: 4.36643
Sterimol/B4: 7.89031	Sterimol/L: 13.3108

Surface and Volume Properties
Accessible surface: 485.766	Positive charged surface: 322.463	Negative charged surface: 163.303	Volume: 277.125
Hydrophobic surface: 430.606	Hydrophilic surface: 55.16

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01366487
ENAMINE-ZINC03315237