MMsINC Database Search


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MMsINC code: MMs00623572

Type: Neutral
Formula: C₂₁H₁₉N₃O

SMILES:

O=C(Nc1ccc(cc1)-c1[nH]c2c(n1)cc1c(c2)cccc1)CCC

InChI:

InChI=1/C21H19N3O/c1-2-5-20(25)22-17-10-8-14(9-11-17)21-23-18-12-15-6-3-4-7-16(15)13-19(18)24-21/h3-4,6-13H,2,5H2,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1961 kcal/mol

Physical Properties
Molecular Weight: 329.403 g/mol	logS: -7.29456	SlogP: 5.1217	Reactive groups: 0

Topological Properties
Globularity: 0.00694527	Sterimol/B1: 2.73092	Sterimol/B2: 3.00625	Sterimol/B3: 3.44184
Sterimol/B4: 5.2595	Sterimol/L: 21.4798

Surface and Volume Properties
Accessible surface: 608.754	Positive charged surface: 370.833	Negative charged surface: 228.709	Volume: 327.875
Hydrophobic surface: 508.466	Hydrophilic surface: 100.288

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.