MMsINC Database Search


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MMsINC code: MMs01140253

Type: Neutral
Formula: C₂₃H₃₀N₄O

SMILES:

O=C(NCCCCCC)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1C)C

InChI:

InChI=1/C23H30N4O/c1-5-6-7-8-13-24-23(28)22-16-19(20-10-9-14-26(20)4)25-27(22)21-15-17(2)11-12-18(21)3/h9-12,14-16H,5-8,13H2,1-4H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3169 kcal/mol

Physical Properties
Molecular Weight: 378.52 g/mol	logS: -5.24808	SlogP: 5.16394	Reactive groups: 0

Topological Properties
Globularity: 0.0581738	Sterimol/B1: 4.2089	Sterimol/B2: 4.24806	Sterimol/B3: 4.91806
Sterimol/B4: 6.07853	Sterimol/L: 20.4502

Surface and Volume Properties
Accessible surface: 694.794	Positive charged surface: 463.589	Negative charged surface: 231.204	Volume: 401.125
Hydrophobic surface: 601.074	Hydrophilic surface: 93.72

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.