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MMsINC code: MMs00277025

Type: Neutral
Formula: C₂₇H₃₁N₃O

SMILES:

O(C)c1ccc(cc1)CN1CCN(CC1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C27H31N3O/c1-3-30-26-7-5-4-6-24(26)25-18-22(10-13-27(25)30)20-29-16-14-28(15-17-29)19-21-8-11-23(31-2)12-9-21/h4-13,18H,3,14-17,19-20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.568 kcal/mol

Physical Properties
Molecular Weight: 413.565 g/mol	logS: -5.47914	SlogP: 5.94	Reactive groups: 0

Topological Properties
Globularity: 0.0989865	Sterimol/B1: 2.18042	Sterimol/B2: 6.42188	Sterimol/B3: 6.55129
Sterimol/B4: 6.84272	Sterimol/L: 17.1872

Surface and Volume Properties
Accessible surface: 736.819	Positive charged surface: 522.173	Negative charged surface: 205.334	Volume: 432.25
Hydrophobic surface: 689.288	Hydrophilic surface: 47.531

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules

MMs00277026
ASINEX-ZINC02734726