MMsINC Database Search


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MMsINC code: MMs00993152

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(NCCCC)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C23H30N4O/c1-6-7-14-24-21(28)13-12-20-16(3)22-18(5)26-27(23(22)25-17(20)4)19-10-8-15(2)9-11-19/h8-11H,6-7,12-14H2,1-5H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.985 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -6.07273	SlogP: 4.50305	Reactive groups: 0

Topological Properties
Globularity: 0.0486413	Sterimol/B1: 2.23905	Sterimol/B2: 3.94583	Sterimol/B3: 5.35876
Sterimol/B4: 7.45828	Sterimol/L: 22.4693

Surface and Volume Properties
Accessible surface: 725.592	Positive charged surface: 477.567	Negative charged surface: 242.292	Volume: 396
Hydrophobic surface: 638.889	Hydrophilic surface: 86.703

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.