MMsINC Database Search


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MMsINC code: MMs00327646

Type: Ionized
Formula: C₁₇H₂₈N₅O₃+

SMILES:

O1C(C[NH+](CC1C)Cc1nc2N(C)C(=O)N(C)C(=O)c2n1C(C)C)C

InChI:

InChI=1/C17H27N5O3/c1-10(2)22-13(9-21-7-11(3)25-12(4)8-21)18-15-14(22)16(23)20(6)17(24)19(15)5/h10-12H,7-9H2,1-6H3/p+1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.8588 kcal/mol

Physical Properties
Molecular Weight: 350.443 g/mol	logS: -1.96753	SlogP: 0.6598	Reactive groups: 0

Topological Properties
Globularity: 0.12647	Sterimol/B1: 2.33337	Sterimol/B2: 4.50471	Sterimol/B3: 5.1894
Sterimol/B4: 6.94211	Sterimol/L: 15.0385

Surface and Volume Properties
Accessible surface: 598.849	Positive charged surface: 479.091	Negative charged surface: 119.758	Volume: 345.75
Hydrophobic surface: 433.83	Hydrophilic surface: 165.019

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00327645
ASINEX-ZINC04370717