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MMsINC code: MMs00277023

Type: Tautomer
Formula: C₂₅H₃₀N₄+2

SMILES:

[NH+]1(CC[NH+](CC1)Cc1cccnc1)Cc1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C25H28N4/c1-2-29-24-8-4-3-7-22(24)23-16-20(9-10-25(23)29)18-27-12-14-28(15-13-27)19-21-6-5-11-26-17-21/h3-11,16-17H,2,12-15,18-19H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.365 kcal/mol

Physical Properties
Molecular Weight: 386.543 g/mol	logS: -4.12184	SlogP: 2.4922	Reactive groups: 0

Topological Properties
Globularity: 0.103442	Sterimol/B1: 2.38637	Sterimol/B2: 4.38508	Sterimol/B3: 4.52878
Sterimol/B4: 8.21488	Sterimol/L: 18.646

Surface and Volume Properties
Accessible surface: 694.075	Positive charged surface: 502.97	Negative charged surface: 181.001	Volume: 411
Hydrophobic surface: 613.902	Hydrophilic surface: 80.173

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00277022
ASINEX-ZINC02734666