MMsINC Database Search


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MMsINC code: MMs03290169

Type: Ionized
Formula: C₁₇H₂₃N₄O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1n(cnc1)C(C)c1ccccc1

InChI:

InChI=1/C17H22N4O/c1-14(15-6-4-3-5-7-15)21-13-18-12-16(21)17(22)20-10-8-19(2)9-11-20/h3-7,12-14H,8-11H2,1-2H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9147 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -2.19362	SlogP: 0.5584	Reactive groups: 0

Topological Properties
Globularity: 0.220537	Sterimol/B1: 3.30023	Sterimol/B2: 4.48907	Sterimol/B3: 4.93658
Sterimol/B4: 5.88192	Sterimol/L: 13.0862

Surface and Volume Properties
Accessible surface: 501.477	Positive charged surface: 395.897	Negative charged surface: 105.58	Volume: 310.125
Hydrophobic surface: 395.41	Hydrophilic surface: 106.067

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03290168
PUBCHEM-ZINC05503444