MMsINC Database Search


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MMsINC code: MMs00734308

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O=C(CN1CCN(CC1)c1ncccc1)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C20H22N4O/c1-15-20(16-6-2-3-7-17(16)22-15)18(25)14-23-10-12-24(13-11-23)19-8-4-5-9-21-19/h2-9,22H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.502 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -3.11468	SlogP: 2.87622	Reactive groups: 0

Topological Properties
Globularity: 0.034946	Sterimol/B1: 2.35199	Sterimol/B2: 3.50169	Sterimol/B3: 3.54333
Sterimol/B4: 7.88909	Sterimol/L: 18.9591

Surface and Volume Properties
Accessible surface: 601.513	Positive charged surface: 407.162	Negative charged surface: 189.132	Volume: 332.625
Hydrophobic surface: 526.425	Hydrophilic surface: 75.088

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.