MMsINC Database Search


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MMsINC code: MMs00466531

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)C1(N(CC3)C(=O)CN(C(CC)C)C1=O)C

InChI:

InChI=1/C20H25N3O3/c1-5-12(2)22-11-17(24)23-9-8-14-15-10-13(26-4)6-7-16(15)21-18(14)20(23,3)19(22)25/h6-7,10,12,21H,5,8-9,11H2,1-4H3/t12-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.388 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.50091	SlogP: 2.72857	Reactive groups: 0

Topological Properties
Globularity: 0.112536	Sterimol/B1: 3.02003	Sterimol/B2: 3.18994	Sterimol/B3: 5.50886
Sterimol/B4: 6.3562	Sterimol/L: 17.302

Surface and Volume Properties
Accessible surface: 590.104	Positive charged surface: 411.722	Negative charged surface: 172.412	Volume: 342
Hydrophobic surface: 459.869	Hydrophilic surface: 130.235

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.