MMsINC Database Search


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MMsINC code: MMs01225509

Type: Ionized
Formula: C₂₁H₂₅N₄O+

SMILES:

O(C)c1ccc(cc1)-c1nc(N2CC[NH+](CC2)CC)c2c(n1)cccc2

InChI:

InChI=1/C21H24N4O/c1-3-24-12-14-25(15-13-24)21-18-6-4-5-7-19(18)22-20(23-21)16-8-10-17(26-2)11-9-16/h4-11H,3,12-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.506 kcal/mol

Physical Properties
Molecular Weight: 349.458 g/mol	logS: -5.45868	SlogP: 2.0302	Reactive groups: 0

Topological Properties
Globularity: 0.0351888	Sterimol/B1: 2.30527	Sterimol/B2: 2.88677	Sterimol/B3: 3.99054
Sterimol/B4: 10.0836	Sterimol/L: 18.3008

Surface and Volume Properties
Accessible surface: 631.235	Positive charged surface: 461.225	Negative charged surface: 160.661	Volume: 359.5
Hydrophobic surface: 540.142	Hydrophilic surface: 91.093

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01225508
ENAMINE-ZINC00144815