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MMsINC code: MMs02440280

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(CC(O)CN1CCN(CC1)c1ccccc1)c1ccc(cc1)/C(=N\O)/C

InChI:

InChI=1/C21H27N3O3/c1-17(22-26)18-7-9-21(10-8-18)27-16-20(25)15-23-11-13-24(14-12-23)19-5-3-2-4-6-19/h2-10,20,25-26H,11-16H2,1H3/b22-17+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.544 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.12869	SlogP: 2.4467	Reactive groups: 0

Topological Properties
Globularity: 0.0234751	Sterimol/B1: 2.31091	Sterimol/B2: 3.12561	Sterimol/B3: 4.65165
Sterimol/B4: 5.03517	Sterimol/L: 23.3435

Surface and Volume Properties
Accessible surface: 674.678	Positive charged surface: 455.492	Negative charged surface: 219.187	Volume: 368.5
Hydrophobic surface: 540.941	Hydrophilic surface: 133.737

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs02440281
NCID-ZINC05103950