MMsINC Database Search


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MMsINC code: MMs00339222

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

Oc1ccccc1/C(=N\N1CCN(CC1)c1ncccc1)/C

InChI:

InChI=1/C17H20N4O/c1-14(15-6-2-3-7-16(15)22)19-21-12-10-20(11-13-21)17-8-4-5-9-18-17/h2-9,22H,10-13H2,1H3/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.781 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.12655	SlogP: 2.3334	Reactive groups: 0

Topological Properties
Globularity: 0.0567439	Sterimol/B1: 2.13765	Sterimol/B2: 3.06619	Sterimol/B3: 3.83426
Sterimol/B4: 6.17089	Sterimol/L: 17.8267

Surface and Volume Properties
Accessible surface: 549.337	Positive charged surface: 390.754	Negative charged surface: 158.584	Volume: 297.625
Hydrophobic surface: 484.618	Hydrophilic surface: 64.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.