MMsINC Database Search


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MMsINC code: MMs03724802

Type: Neutral
Formula: C₁₈H₂₄N₂O₃

SMILES:

O=C1NC(=O)N(C(OC)C)C(Cc2cc(cc(c2)C)C)=C1CC

InChI:

InChI=1/C18H24N2O3/c1-6-15-16(10-14-8-11(2)7-12(3)9-14)20(13(4)23-5)18(22)19-17(15)21/h7-9,13H,6,10H2,1-5H3,(H,19,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0734 kcal/mol

Physical Properties
Molecular Weight: 316.401 g/mol	logS: -4.26582	SlogP: 3.05421	Reactive groups: 0

Topological Properties
Globularity: 0.224527	Sterimol/B1: 2.42348	Sterimol/B2: 2.67159	Sterimol/B3: 5.02851
Sterimol/B4: 8.20531	Sterimol/L: 11.8406

Surface and Volume Properties
Accessible surface: 537.084	Positive charged surface: 352.186	Negative charged surface: 184.898	Volume: 315
Hydrophobic surface: 391.191	Hydrophilic surface: 145.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.