MMsINC Database Search


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MMsINC code: MMs03432387

Type: Neutral
Formula: C₁₆H₁₈N₅O₂+

SMILES:

O=C1NC(=O)N(c2[nH]c3[n+](c12)CCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C16H17N5O2/c1-3-10-4-6-11(7-5-10)20-8-9-21-12-13(17-15(20)21)19(2)16(23)18-14(12)22/h4-7H,3,8-9H2,1-2H3,(H,18,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6659 kcal/mol

Physical Properties
Molecular Weight: 312.353 g/mol	logS: -4.26092	SlogP: 1.58227	Reactive groups: 0

Topological Properties
Globularity: 0.0236271	Sterimol/B1: 2.08921	Sterimol/B2: 3.4856	Sterimol/B3: 3.93512
Sterimol/B4: 6.03071	Sterimol/L: 16.1685

Surface and Volume Properties
Accessible surface: 541.576	Positive charged surface: 387.598	Negative charged surface: 153.978	Volume: 286.75
Hydrophobic surface: 348.185	Hydrophilic surface: 193.391

Pharmacophoric Properties
Hydrogen bond donors: 1	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.