MMsINC Database Search


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MMsINC code: MMs00677995

Type: Ionized
Formula: C₂₅H₃₄N₄O+2

SMILES:

O(C)c1ccccc1N1CC[NH+](CC1)C1CC[NH+](CC1)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C25H32N4O/c1-30-25-9-5-4-8-24(25)29-16-14-28(15-17-29)21-10-12-27(13-11-21)19-20-18-26-23-7-3-2-6-22(20)23/h2-9,18,21,26H,10-17,19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.863 kcal/mol

Physical Properties
Molecular Weight: 406.574 g/mol	logS: -3.86869	SlogP: 1.3953	Reactive groups: 0

Topological Properties
Globularity: 0.0679744	Sterimol/B1: 2.21694	Sterimol/B2: 4.60656	Sterimol/B3: 4.74777
Sterimol/B4: 7.27441	Sterimol/L: 20.6558

Surface and Volume Properties
Accessible surface: 714.787	Positive charged surface: 543.924	Negative charged surface: 167.058	Volume: 426.75
Hydrophobic surface: 629.467	Hydrophilic surface: 85.32

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

MMs00677994
CHEMBRIDGE-ZINC01166403