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MMsINC code: MMs00063149

Type: Ionized
Formula: C₁₆H₂₇N₆O₂+

SMILES:

O=C1N(CCC)C(=O)N(c2nc(n(c12)CCC)N1CC[NH2+]CC1)C

InChI:

InChI=1/C16H26N6O2/c1-4-8-21-12-13(18-15(21)20-10-6-17-7-11-20)19(3)16(24)22(9-5-2)14(12)23/h17H,4-11H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.5536 kcal/mol

Physical Properties
Molecular Weight: 335.432 g/mol	logS: -2.16683	SlogP: 0.3649	Reactive groups: 0

Topological Properties
Globularity: 0.0725675	Sterimol/B1: 2.02464	Sterimol/B2: 3.11196	Sterimol/B3: 4.14753
Sterimol/B4: 9.52827	Sterimol/L: 15.9866

Surface and Volume Properties
Accessible surface: 592.196	Positive charged surface: 494.122	Negative charged surface: 98.0746	Volume: 331.375
Hydrophobic surface: 405.536	Hydrophilic surface: 186.66

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00063148
ASINEX-ZINC00042960