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MMsINC code: MMs01052567

Type: Neutral
Formula: C₂₄H₃₁N₃O

SMILES:

O=C(Nc1ccc(cc1)CC)N1CCC(CC1)CN1CCc2c(C1)cccc2

InChI:

InChI=1/C24H31N3O/c1-2-19-7-9-23(10-8-19)25-24(28)27-15-11-20(12-16-27)17-26-14-13-21-5-3-4-6-22(21)18-26/h3-10,20H,2,11-18H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.732 kcal/mol

Physical Properties
Molecular Weight: 377.532 g/mol	logS: -4.78971	SlogP: 4.81754	Reactive groups: 0

Topological Properties
Globularity: 0.0540167	Sterimol/B1: 3.11804	Sterimol/B2: 3.65608	Sterimol/B3: 5.44732
Sterimol/B4: 5.9272	Sterimol/L: 21.4569

Surface and Volume Properties
Accessible surface: 688.53	Positive charged surface: 491.447	Negative charged surface: 197.084	Volume: 392.25
Hydrophobic surface: 631.511	Hydrophilic surface: 57.019

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules

MMs01052568
CHEMDIV-ZINC06877305