MMsINC Database Search


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MMsINC code: MMs00744647

Type: Ionized
Formula: C₂₄H₃₂N₃O+

SMILES:

OC(CN1CC[NH+](CC1)Cc1ccccc1)Cn1c2c(cccc2)c(C)c1C

InChI:

InChI=1/C24H31N3O/c1-19-20(2)27(24-11-7-6-10-23(19)24)18-22(28)17-26-14-12-25(13-15-26)16-21-8-4-3-5-9-21/h3-11,22,28H,12-18H2,1-2H3/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8845 kcal/mol

Physical Properties
Molecular Weight: 378.54 g/mol	logS: -3.52824	SlogP: 2.55254	Reactive groups: 0

Topological Properties
Globularity: 0.0509246	Sterimol/B1: 2.74491	Sterimol/B2: 3.1269	Sterimol/B3: 4.43298
Sterimol/B4: 7.84148	Sterimol/L: 20.1835

Surface and Volume Properties
Accessible surface: 686.571	Positive charged surface: 476.947	Negative charged surface: 204.535	Volume: 405.125
Hydrophobic surface: 637.804	Hydrophilic surface: 48.767

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00744646
CHEMBRIDGE-ZINC02979789