MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

NCID-ZINC01577511

MMsINC code: MMs02235729

Type: Neutral
Formula: C₁₀H₁₆N₂

SMILES:

Nc1ccc(cc1)CCNCC

InChI:

InChI=1/C10H16N2/c1-2-12-8-7-9-3-5-10(11)6-4-9/h3-6,12H,2,7-8,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.506 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.252 g/mol	logS: -1.23494	SlogP: 1.42077	Reactive groups: 0

Topological Properties
Globularity: 0.0571071	Sterimol/B1: 2.66198	Sterimol/B2: 3.48226	Sterimol/B3: 3.55317
Sterimol/B4: 3.70618	Sterimol/L: 14.2069

Surface and Volume Properties
Accessible surface: 413.977	Positive charged surface: 298.804	Negative charged surface: 115.173	Volume: 186.125
Hydrophobic surface: 309.398	Hydrophilic surface: 104.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules

MMs02235730
NCID-ZINC01577511