MMsINC Database Search


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MMsINC code: MMs00844166

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(C)c1ccc(cc1-n1c2c(nc1)cc(cc2)C(=O)NC(CC)C)C

InChI:

InChI=1/C20H23N3O2/c1-5-14(3)22-20(24)15-7-8-17-16(11-15)21-12-23(17)18-10-13(2)6-9-19(18)25-4/h6-12,14H,5H2,1-4H3,(H,22,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5604 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -5.04907	SlogP: 3.87082	Reactive groups: 0

Topological Properties
Globularity: 0.0836832	Sterimol/B1: 3.01357	Sterimol/B2: 4.26026	Sterimol/B3: 4.32819
Sterimol/B4: 6.19354	Sterimol/L: 17.2924

Surface and Volume Properties
Accessible surface: 628.665	Positive charged surface: 425.439	Negative charged surface: 203.226	Volume: 343.5
Hydrophobic surface: 524.771	Hydrophilic surface: 103.894

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.