MMsINC Database Search


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MMsINC code: MMs01181930

Type: Neutral
Formula: C₂₀H₂₁N₃O

SMILES:

O=C(N(Cc1n(c2c(c1)cccc2)C)Cc1ncccc1)C1CC1

InChI:

InChI=1/C20H21N3O/c1-22-18(12-16-6-2-3-8-19(16)22)14-23(20(24)15-9-10-15)13-17-7-4-5-11-21-17/h2-8,11-12,15H,9-10,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4562 kcal/mol

Physical Properties
Molecular Weight: 319.408 g/mol	logS: -2.73339	SlogP: 4.4041	Reactive groups: 0

Topological Properties
Globularity: 0.175707	Sterimol/B1: 1.969	Sterimol/B2: 4.06539	Sterimol/B3: 6.58903
Sterimol/B4: 7.08331	Sterimol/L: 16.2095

Surface and Volume Properties
Accessible surface: 575.446	Positive charged surface: 376.757	Negative charged surface: 195.344	Volume: 330.75
Hydrophobic surface: 506.182	Hydrophilic surface: 69.264

Pharmacophoric Properties
Hydrogen bond donors: 0	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.