MMsINC Database Search


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MMsINC code: MMs02358931

Type: Neutral
Formula: C₁₄H₂₃N₃O

SMILES:

O=C(NCCCC)NCCN(C)c1ccccc1

InChI:

InChI=1/C14H23N3O/c1-3-4-10-15-14(18)16-11-12-17(2)13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H2,15,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0478 kcal/mol

Physical Properties
Molecular Weight: 249.358 g/mol	logS: -2.37028	SlogP: 2.2221	Reactive groups: 1

Topological Properties
Globularity: 0.0331153	Sterimol/B1: 2.86404	Sterimol/B2: 3.53347	Sterimol/B3: 4.39693
Sterimol/B4: 4.98148	Sterimol/L: 18.557

Surface and Volume Properties
Accessible surface: 547.174	Positive charged surface: 408.152	Negative charged surface: 139.023	Volume: 270.875
Hydrophobic surface: 446.403	Hydrophilic surface: 100.771

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

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Ions/Tautomers related molecules: no related molecules available.