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MMsINC code: MMs02818107

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O1CCN(CC1)CCn1c2c(cccc2)c(C(=O)c2c3c(cccc3)c(N)cc2)c1C

InChI:

InChI=1/C26H27N3O2/c1-18-25(26(30)21-10-11-23(27)20-7-3-2-6-19(20)21)22-8-4-5-9-24(22)29(18)13-12-28-14-16-31-17-15-28/h2-11H,12-17,27H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.374 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -5.74312	SlogP: 4.51472	Reactive groups: 0

Topological Properties
Globularity: 0.126017	Sterimol/B1: 2.365	Sterimol/B2: 3.26298	Sterimol/B3: 6.7292
Sterimol/B4: 7.61812	Sterimol/L: 18.2205

Surface and Volume Properties
Accessible surface: 692.604	Positive charged surface: 448.7	Negative charged surface: 230.575	Volume: 410.5
Hydrophobic surface: 602.348	Hydrophilic surface: 90.256

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs02818108
PUBCHEM-ZINC01657842