MMsINC Database Search


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MMsINC code: MMs00091834

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1cc(CNC(=O)CCC)c(cc1)C)C

InChI:

InChI=1/C21H23N3O2/c1-4-7-19(25)22-13-16-12-15(11-10-14(16)2)20-17-8-5-6-9-18(17)21(26)24(3)23-20/h5-6,8-12H,4,7,13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7613 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -5.19776	SlogP: 3.51572	Reactive groups: 0

Topological Properties
Globularity: 0.0317471	Sterimol/B1: 2.42478	Sterimol/B2: 4.16094	Sterimol/B3: 4.57387
Sterimol/B4: 6.93237	Sterimol/L: 19.1168

Surface and Volume Properties
Accessible surface: 643.408	Positive charged surface: 434.677	Negative charged surface: 208.731	Volume: 349.5
Hydrophobic surface: 524.004	Hydrophilic surface: 119.404

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.