MMsINC Database Search


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MMsINC code: MMs02283926

Type: Ionized
Formula: C₁₆H₂₁N₆O+

SMILES:

OCC[NH+]1CCN(CC1)c1c2c3nn(nc3ccc2ncc1)C

InChI:

InChI=1/C16H20N6O/c1-20-18-13-3-2-12-15(16(13)19-20)14(4-5-17-12)22-8-6-21(7-9-22)10-11-23/h2-5,23H,6-11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.898 kcal/mol

Physical Properties
Molecular Weight: 313.385 g/mol	logS: -1.38642	SlogP: -0.4271	Reactive groups: 0

Topological Properties
Globularity: 0.0743647	Sterimol/B1: 2.31181	Sterimol/B2: 3.07212	Sterimol/B3: 3.73597
Sterimol/B4: 9.97104	Sterimol/L: 14.7359

Surface and Volume Properties
Accessible surface: 538.804	Positive charged surface: 438.074	Negative charged surface: 96.7278	Volume: 304.125
Hydrophobic surface: 405.803	Hydrophilic surface: 133.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs02283925
NCID-ZINC01641915