MMsINC Database Search


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MMsINC code: MMs00477347

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(NC(C)c1[nH]c2c(n1)cccc2)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C21H19N3O/c1-14(21-23-18-11-4-5-12-19(18)24-21)22-20(25)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-12,14H,13H2,1H3,(H,22,25)(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9393 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -5.81699	SlogP: 4.23147	Reactive groups: 0

Topological Properties
Globularity: 0.0704116	Sterimol/B1: 2.00996	Sterimol/B2: 2.50641	Sterimol/B3: 5.33098
Sterimol/B4: 7.85822	Sterimol/L: 17.6792

Surface and Volume Properties
Accessible surface: 612.845	Positive charged surface: 357.36	Negative charged surface: 247.066	Volume: 326.75
Hydrophobic surface: 524.244	Hydrophilic surface: 88.601

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