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MMsINC code: MMs01060042

Type: Ionized
Formula: C₂₄H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1cc2c(n(Cc3ccccc3)c(C)c2C)cc1

InChI:

InChI=1/C24H29N3O2/c1-18-19(2)27(17-20-6-4-3-5-7-20)23-9-8-21(16-22(18)23)24(28)25-10-11-26-12-14-29-15-13-26/h3-9,16H,10-15,17H2,1-2H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8549 kcal/mol

Physical Properties
Molecular Weight: 392.523 g/mol	logS: -4.12166	SlogP: 2.21774	Reactive groups: 0

Topological Properties
Globularity: 0.0412639	Sterimol/B1: 2.25418	Sterimol/B2: 3.20814	Sterimol/B3: 4.3415
Sterimol/B4: 8.28612	Sterimol/L: 20.9965

Surface and Volume Properties
Accessible surface: 702.563	Positive charged surface: 498.803	Negative charged surface: 198.342	Volume: 409
Hydrophobic surface: 613.142	Hydrophilic surface: 89.421

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

MMs01060041
CHEMDIV-ZINC06913189