MMsINC Database Search


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MMsINC code: MMs00092504

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C1N(CCN1CNc1ccccc1)CNc1ccccc1

InChI:

InChI=1/C17H20N4O/c22-17-20(13-18-15-7-3-1-4-8-15)11-12-21(17)14-19-16-9-5-2-6-10-16/h1-10,18-19H,11-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2419 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.13379	SlogP: 2.8632	Reactive groups: 0

Topological Properties
Globularity: 0.11176	Sterimol/B1: 2.44695	Sterimol/B2: 3.27857	Sterimol/B3: 4.67922
Sterimol/B4: 7.82358	Sterimol/L: 14.7017

Surface and Volume Properties
Accessible surface: 543.063	Positive charged surface: 379.035	Negative charged surface: 164.027	Volume: 297.125
Hydrophobic surface: 476.101	Hydrophilic surface: 66.962

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.