MMsINC Database Search


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MMsINC code: MMs00398255

Type: Neutral
Formula: C₁₇H₂₃N₃O

SMILES:

O=C(Nc1c2c(ccc1)cccc2)C(NCCN(C)C)C

InChI:

InChI=1/C17H23N3O/c1-13(18-11-12-20(2)3)17(21)19-16-10-6-8-14-7-4-5-9-15(14)16/h4-10,13,18H,11-12H2,1-3H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6543 kcal/mol

Physical Properties
Molecular Weight: 285.391 g/mol	logS: -3.45689	SlogP: 2.318	Reactive groups: 0

Topological Properties
Globularity: 0.0439397	Sterimol/B1: 2.19869	Sterimol/B2: 3.64883	Sterimol/B3: 5.3834
Sterimol/B4: 6.07784	Sterimol/L: 17.7995

Surface and Volume Properties
Accessible surface: 569.401	Positive charged surface: 401.429	Negative charged surface: 157.921	Volume: 300.5
Hydrophobic surface: 506.997	Hydrophilic surface: 62.404

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00398256
ASINEX-ZINC04897796