MMsINC Database Search


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MMsINC code: MMs00464925

Type: Neutral
Formula: C₂₀H₂₅N₃O₃

SMILES:

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

InChI:

InChI=1/C20H25N3O3/c1-12(2)10-22-11-17(24)23-8-7-14-15-9-13(26-4)5-6-16(15)21-18(14)20(23,3)19(22)25/h5-6,9,12,21H,7-8,10-11H2,1-4H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.793 kcal/mol

Physical Properties
Molecular Weight: 355.438 g/mol	logS: -3.37547	SlogP: 2.58607	Reactive groups: 0

Topological Properties
Globularity: 0.0819073	Sterimol/B1: 3.03151	Sterimol/B2: 3.10703	Sterimol/B3: 4.84158
Sterimol/B4: 6.92679	Sterimol/L: 17.9008

Surface and Volume Properties
Accessible surface: 588.226	Positive charged surface: 422.898	Negative charged surface: 159.963	Volume: 345.125
Hydrophobic surface: 460.368	Hydrophilic surface: 127.858

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.