MMsINC Database Search


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MMsINC code: MMs01815972

Type: Neutral
Formula: C₂₁H₂₃N₃O₂

SMILES:

O=C1N(N=C(c2c1cccc2)c1ccccc1)CCC(=O)NCCCC

InChI:

InChI=1/C21H23N3O2/c1-2-3-14-22-19(25)13-15-24-21(26)18-12-8-7-11-17(18)20(23-24)16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0089 kcal/mol

Physical Properties
Molecular Weight: 349.434 g/mol	logS: -4.95205	SlogP: 3.2012	Reactive groups: 0

Topological Properties
Globularity: 0.0491236	Sterimol/B1: 2.39216	Sterimol/B2: 5.04636	Sterimol/B3: 5.50649
Sterimol/B4: 6.69744	Sterimol/L: 18.8456

Surface and Volume Properties
Accessible surface: 659.934	Positive charged surface: 429.319	Negative charged surface: 230.615	Volume: 350.75
Hydrophobic surface: 547.115	Hydrophilic surface: 112.819

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.