MMsINC Database Search


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MMsINC code: MMs02300291

Type: Tautomer
Formula: C₁₄H₂₁N

SMILES:

N1(CCc2c(C1)cccc2)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1042 kcal/mol

Physical Properties
Molecular Weight: 203.329 g/mol	logS: -2.99962	SlogP: 3.50127	Reactive groups: 0

Topological Properties
Globularity: 0.0432784	Sterimol/B1: 2.98043	Sterimol/B2: 3.22001	Sterimol/B3: 4.01409
Sterimol/B4: 4.92676	Sterimol/L: 15.3929

Surface and Volume Properties
Accessible surface: 463.939	Positive charged surface: 345.726	Negative charged surface: 118.213	Volume: 234.375
Hydrophobic surface: 435.664	Hydrophilic surface: 28.275

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02300290
NCID-ZINC01663978