MMsINC Database Search


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MMsINC code: MMs00054742

Type: Neutral
Formula: C₁₃H₂₅N₃

SMILES:

N1CCN(CC1)CCCN(CC=C)CC=C

InChI:

InChI=1/C13H25N3/c1-3-8-15(9-4-2)10-5-11-16-12-6-14-7-13-16/h3-4,14H,1-2,5-13H2


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0031 kcal/mol

Physical Properties
Molecular Weight: 223.364 g/mol	logS: -0.49633	SlogP: 0.9557	Reactive groups: 0

Topological Properties
Globularity: 0.102752	Sterimol/B1: 2.097	Sterimol/B2: 3.70763	Sterimol/B3: 4.04577
Sterimol/B4: 8.10562	Sterimol/L: 14.3024

Surface and Volume Properties
Accessible surface: 517.005	Positive charged surface: 415.004	Negative charged surface: 102.001	Volume: 259
Hydrophobic surface: 384.52	Hydrophilic surface: 132.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules

MMs00054743
APOLLO-ZINC02572552