MMsINC Database Search


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MMsINC code: MMs00993121

Type: Neutral
Formula: C₂₄H₃₀N₄O

SMILES:

O=C(NC1CCCC1)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C24H30N4O/c1-15-9-11-20(12-10-15)28-24-23(18(4)27-28)16(2)21(17(3)25-24)13-14-22(29)26-19-7-5-6-8-19/h9-12,19H,5-8,13-14H2,1-4H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.516 kcal/mol

Physical Properties
Molecular Weight: 390.531 g/mol	logS: -5.98445	SlogP: 4.64555	Reactive groups: 0

Topological Properties
Globularity: 0.0463068	Sterimol/B1: 2.47329	Sterimol/B2: 3.17578	Sterimol/B3: 4.20038
Sterimol/B4: 9.04989	Sterimol/L: 20.9131

Surface and Volume Properties
Accessible surface: 724.895	Positive charged surface: 470.682	Negative charged surface: 247.961	Volume: 403
Hydrophobic surface: 668.784	Hydrophilic surface: 56.111

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.