MMsINC Database Search


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MMsINC code: MMs00235411

Type: Neutral
Formula: C₂₀H₂₈N₄O

SMILES:

O=C(NC1CCCCC1)N1CCC(CC1)c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C20H28N4O/c1-14-7-8-17-18(13-14)23-19(22-17)15-9-11-24(12-10-15)20(25)21-16-5-3-2-4-6-16/h7-8,13,15-16H,2-6,9-12H2,1H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7656 kcal/mol

Physical Properties
Molecular Weight: 340.471 g/mol	logS: -3.95123	SlogP: 4.09302	Reactive groups: 0

Topological Properties
Globularity: 0.0294202	Sterimol/B1: 3.24983	Sterimol/B2: 3.6175	Sterimol/B3: 4.08942
Sterimol/B4: 4.86088	Sterimol/L: 20.6866

Surface and Volume Properties
Accessible surface: 640.762	Positive charged surface: 466.925	Negative charged surface: 173.838	Volume: 346.625
Hydrophobic surface: 570.235	Hydrophilic surface: 70.527

Pharmacophoric Properties
Hydrogen bond donors: 3	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.