MMsINC Database Search


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MMsINC code: MMs00403767

Type: Neutral
Formula: C₂₀H₂₄N₂O

SMILES:

OC(CC)c1nc2c(n1Cc1ccc(cc1)C(C)C)cccc2

InChI:

InChI=1/C20H24N2O/c1-4-19(23)20-21-17-7-5-6-8-18(17)22(20)13-15-9-11-16(12-10-15)14(2)3/h5-12,14,19,23H,4,13H2,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0901 kcal/mol

Physical Properties
Molecular Weight: 308.425 g/mol	logS: -5.10267	SlogP: 5.0133	Reactive groups: 0

Topological Properties
Globularity: 0.141137	Sterimol/B1: 2.26251	Sterimol/B2: 3.70443	Sterimol/B3: 4.31241
Sterimol/B4: 9.92224	Sterimol/L: 14.4467

Surface and Volume Properties
Accessible surface: 561.301	Positive charged surface: 358.674	Negative charged surface: 202.626	Volume: 326
Hydrophobic surface: 432.733	Hydrophilic surface: 128.568

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.