MMsINC Database Search


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MMsINC code: MMs03118251

Type: Neutral
Formula: C₂₁H₂₃N₃O

SMILES:

O=C(N1CCCCC1)CC(c1ccccc1)c1n2c(nc1)C=CC=C2

InChI:

InChI=1/C21H23N3O/c25-21(23-12-6-2-7-13-23)15-18(17-9-3-1-4-10-17)19-16-22-20-11-5-8-14-24(19)20/h1,3-5,8-11,14,16,18H,2,6-7,12-13,15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.148 kcal/mol

Physical Properties
Molecular Weight: 333.435 g/mol	logS: -3.14878	SlogP: 3.9151	Reactive groups: 0

Topological Properties
Globularity: 0.138055	Sterimol/B1: 2.50406	Sterimol/B2: 3.42275	Sterimol/B3: 4.86017
Sterimol/B4: 8.13982	Sterimol/L: 16.2445

Surface and Volume Properties
Accessible surface: 592.248	Positive charged surface: 393.992	Negative charged surface: 198.256	Volume: 337.25
Hydrophobic surface: 553.64	Hydrophilic surface: 38.608

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.