MMsINC Database Search


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MMsINC code: MMs00280076

Type: Neutral
Formula: C₁₃H₂₀N₂

SMILES:

NCC1CCN(C1)CCc1ccccc1

InChI:

InChI=1/C13H20N2/c14-10-13-7-9-15(11-13)8-6-12-4-2-1-3-5-12/h1-5,13H,6-11,14H2/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5582 kcal/mol

Physical Properties
Molecular Weight: 204.317 g/mol	logS: -1.4361	SlogP: 1.50967	Reactive groups: 0

Topological Properties
Globularity: 0.0628994	Sterimol/B1: 2.29247	Sterimol/B2: 3.43718	Sterimol/B3: 3.55433
Sterimol/B4: 4.14575	Sterimol/L: 15.4725

Surface and Volume Properties
Accessible surface: 458.852	Positive charged surface: 341.253	Negative charged surface: 117.599	Volume: 227.625
Hydrophobic surface: 396.255	Hydrophilic surface: 62.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs00280077
ASINEX-ZINC02884189