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MMsINC code: MMs01569292

Type: Ionized
Formula: C₂₇H₂₆N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1cc(nc2c1cccc2)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C27H25N3O/c1-29-15-17-30(18-16-29)27(31)24-19-26(28-25-10-6-5-9-23(24)25)22-13-11-21(12-14-22)20-7-3-2-4-8-20/h2-14,19H,15-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.16 kcal/mol

Physical Properties
Molecular Weight: 408.525 g/mol	logS: -6.85746	SlogP: 3.5393	Reactive groups: 0

Topological Properties
Globularity: 0.0484664	Sterimol/B1: 2.55182	Sterimol/B2: 2.59913	Sterimol/B3: 6.09167
Sterimol/B4: 8.98483	Sterimol/L: 20.4933

Surface and Volume Properties
Accessible surface: 719.399	Positive charged surface: 467.12	Negative charged surface: 240.469	Volume: 418
Hydrophobic surface: 627.583	Hydrophilic surface: 91.816

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01569291
ENAMINE-ZINC04949055