MMsINC Database Search


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MMsINC code: MMs01125932

Type: Ionized
Formula: C₂₅H₂₆N₃O+

SMILES:

O=C1N(C(=Nc2c1cccc2)C([NH2+]Cc1ccccc1)C)c1ccc(cc1)CC

InChI:

InChI=1/C25H25N3O/c1-3-19-13-15-21(16-14-19)28-24(18(2)26-17-20-9-5-4-6-10-20)27-23-12-8-7-11-22(23)25(28)29/h4-16,18,26H,3,17H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.966 kcal/mol

Physical Properties
Molecular Weight: 384.503 g/mol	logS: -6.73612	SlogP: 4.35787	Reactive groups: 0

Topological Properties
Globularity: 0.0752776	Sterimol/B1: 2.0966	Sterimol/B2: 3.77754	Sterimol/B3: 3.8701
Sterimol/B4: 11.3641	Sterimol/L: 17.4194

Surface and Volume Properties
Accessible surface: 697.349	Positive charged surface: 431.066	Negative charged surface: 266.283	Volume: 399.875
Hydrophobic surface: 608.61	Hydrophilic surface: 88.739

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01125931
COMGENEX-ZINC00736969