MMsINC Database Search


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MMsINC code: MMs01190970

Type: Neutral
Formula: C₂₀H₂₃N₃O₂

SMILES:

O(CCNC(=O)c1n(c2c(c1)cc(N)cc2)Cc1cc(ccc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.955 kcal/mol

Physical Properties
Molecular Weight: 337.423 g/mol	logS: -3.97318	SlogP: 3.22282	Reactive groups: 0

Topological Properties
Globularity: 0.13223	Sterimol/B1: 2.30203	Sterimol/B2: 3.56682	Sterimol/B3: 6.35653
Sterimol/B4: 7.3027	Sterimol/L: 15.7889

Surface and Volume Properties
Accessible surface: 581.133	Positive charged surface: 387.315	Negative charged surface: 188.835	Volume: 336.875
Hydrophobic surface: 464.456	Hydrophilic surface: 116.677

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.