MMsINC Database Search


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MMsINC code: MMs01816328

Type: Ionized
Formula: C₂₅H₂₅N₄O+

SMILES:

Oc1ccccc1-c1nc(N2CC[NH+](CC2)Cc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C25H24N4O/c30-23-13-7-5-11-21(23)24-26-22-12-6-4-10-20(22)25(27-24)29-16-14-28(15-17-29)18-19-8-2-1-3-9-19/h1-13,30H,14-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.418 kcal/mol

Physical Properties
Molecular Weight: 397.502 g/mol	logS: -6.48704	SlogP: 3.1739	Reactive groups: 0

Topological Properties
Globularity: 0.0468841	Sterimol/B1: 2.19563	Sterimol/B2: 5.2262	Sterimol/B3: 5.34086
Sterimol/B4: 7.8543	Sterimol/L: 19.0722

Surface and Volume Properties
Accessible surface: 683.813	Positive charged surface: 428.841	Negative charged surface: 244.045	Volume: 401
Hydrophobic surface: 603.798	Hydrophilic surface: 80.015

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01816327
IBS-ZINC02255794