MMsINC Database Search


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MMsINC code: MMs00796738

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCCCn1nnc2c1cccc2)c1ccc(cc1OC)CC=C

InChI:

InChI=1/C20H23N3O2/c1-3-8-16-11-12-19(20(15-16)24-2)25-14-7-6-13-23-18-10-5-4-9-17(18)21-22-23/h3-5,9-12,15H,1,6-8,13-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3872 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -4.82092	SlogP: 4.29397	Reactive groups: 0

Topological Properties
Globularity: 0.0484519	Sterimol/B1: 2.4868	Sterimol/B2: 3.33686	Sterimol/B3: 5.01466
Sterimol/B4: 8.62852	Sterimol/L: 18.7641

Surface and Volume Properties
Accessible surface: 659.584	Positive charged surface: 429.335	Negative charged surface: 230.249	Volume: 343.125
Hydrophobic surface: 539.127	Hydrophilic surface: 120.457

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.