MMsINC Database Search


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MMsINC code: MMs02445720

Type: Tautomer
Formula: C₁₄H₂₅N

SMILES:

NC1CCC(CC1)CC1C2CC(C1)CC2

InChI:

InChI=1/C14H25N/c15-14-5-2-10(3-6-14)7-13-9-11-1-4-12(13)8-11/h10-14H,1-9,15H2/t10-,11-,12+,13+,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2465 kcal/mol

Physical Properties
Molecular Weight: 207.361 g/mol	logS: -4.67072	SlogP: 3.3302	Reactive groups: 0

Topological Properties
Globularity: 0.106591	Sterimol/B1: 2.86027	Sterimol/B2: 2.99697	Sterimol/B3: 4.23196
Sterimol/B4: 4.82751	Sterimol/L: 13.7014

Surface and Volume Properties
Accessible surface: 441.967	Positive charged surface: 359.156	Negative charged surface: 82.8111	Volume: 238.375
Hydrophobic surface: 382.122	Hydrophilic surface: 59.845

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs02445719
NCID-ZINC05179307