MMsINC Database Search


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MMsINC code: MMs02626935

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c(c1c(c3C)c(ncc1)NCC)C

InChI:

InChI=1/C20H21N3O/c1-5-21-20-18-12(3)17-15-10-13(24-4)6-7-16(15)23-19(17)11(2)14(18)8-9-22-20/h6-10,23H,5H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.811 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -5.2609	SlogP: 4.92654	Reactive groups: 0

Topological Properties
Globularity: 0.0137466	Sterimol/B1: 2.00845	Sterimol/B2: 2.48364	Sterimol/B3: 2.52127
Sterimol/B4: 9.87993	Sterimol/L: 14.6918

Surface and Volume Properties
Accessible surface: 570.856	Positive charged surface: 383.477	Negative charged surface: 164.427	Volume: 320.5
Hydrophobic surface: 501.349	Hydrophilic surface: 69.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.