MMsINC Database Search


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MMsINC code: MMs03351150

Type: Neutral
Formula: C₂₁H₂₆N₅O₂+

SMILES:

O=C1N(CC=C)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C21H25N5O2/c1-4-6-7-15-8-10-16(11-9-15)24-13-14-25-17-18(22-20(24)25)23(3)21(28)26(12-5-2)19(17)27/h5,8-11H,2,4,6-7,12-14H2,1,3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5391 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -5.6816	SlogP: 3.26087	Reactive groups: 0

Topological Properties
Globularity: 0.0271381	Sterimol/B1: 2.09679	Sterimol/B2: 3.98083	Sterimol/B3: 4.48483
Sterimol/B4: 6.24094	Sterimol/L: 21.4018

Surface and Volume Properties
Accessible surface: 686.612	Positive charged surface: 496.113	Negative charged surface: 190.499	Volume: 374.75
Hydrophobic surface: 494.514	Hydrophilic surface: 192.098

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.