MMsINC Database Search


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MMsINC code: MMs03315359

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(NC1CCCCC1)NCc1ccccc1N

InChI:

InChI=1/C14H21N3O/c15-13-9-5-4-6-11(13)10-16-14(18)17-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,10,15H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.36828 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -2.56425	SlogP: 2.6671	Reactive groups: 1

Topological Properties
Globularity: 0.0565724	Sterimol/B1: 2.40041	Sterimol/B2: 3.27726	Sterimol/B3: 3.58896
Sterimol/B4: 5.59923	Sterimol/L: 16.3132

Surface and Volume Properties
Accessible surface: 508.071	Positive charged surface: 366.441	Negative charged surface: 141.63	Volume: 256.625
Hydrophobic surface: 398.587	Hydrophilic surface: 109.484

Pharmacophoric Properties
Hydrogen bond donors: 3	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.