MMsINC Database Search


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MMsINC code: MMs02159396

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C(NCCCN1CCCCC1)c1ccccc1N

InChI:

InChI=1/C15H23N3O/c16-14-8-3-2-7-13(14)15(19)17-9-6-12-18-10-4-1-5-11-18/h2-3,7-8H,1,4-6,9-12,16H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4919 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -2.1057	SlogP: 1.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0277455	Sterimol/B1: 2.53507	Sterimol/B2: 2.7845	Sterimol/B3: 3.62979
Sterimol/B4: 5.99826	Sterimol/L: 17.0789

Surface and Volume Properties
Accessible surface: 535.621	Positive charged surface: 402.814	Negative charged surface: 132.807	Volume: 272.875
Hydrophobic surface: 448.253	Hydrophilic surface: 87.368

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

MMs02159397
MAYBRIDGE-ZINC02162734