MMsINC Database Search


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MMsINC code: MMs00770913

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C1NCCNC1CC(=O)NCCc1ccccc1

InChI:

InChI=1/C14H19N3O2/c18-13(10-12-14(19)17-9-8-15-12)16-7-6-11-4-2-1-3-5-11/h1-5,12,15H,6-10H2,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7324 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -1.56275	SlogP: -0.17663	Reactive groups: 0

Topological Properties
Globularity: 0.044564	Sterimol/B1: 2.92596	Sterimol/B2: 3.26507	Sterimol/B3: 3.83511
Sterimol/B4: 4.95205	Sterimol/L: 17.0808

Surface and Volume Properties
Accessible surface: 522.115	Positive charged surface: 368.391	Negative charged surface: 153.724	Volume: 261.125
Hydrophobic surface: 392.575	Hydrophilic surface: 129.54

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: no related molecules available.