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MMsINC code: MMs01865538

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C1N(C=Nc2c1[nH]c1cc(ccc12)C)CCN1CCNCC1

InChI:

InChI=1/C17H21N5O/c1-12-2-3-13-14(10-12)20-16-15(13)19-11-22(17(16)23)9-8-21-6-4-18-5-7-21/h2-3,10-11,18,20H,4-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1727 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -2.71215	SlogP: 1.49712	Reactive groups: 0

Topological Properties
Globularity: 0.0339973	Sterimol/B1: 2.95768	Sterimol/B2: 2.97869	Sterimol/B3: 3.84772
Sterimol/B4: 4.78353	Sterimol/L: 18.6328

Surface and Volume Properties
Accessible surface: 571.495	Positive charged surface: 423.94	Negative charged surface: 142.793	Volume: 302.875
Hydrophobic surface: 442.18	Hydrophilic surface: 129.315

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

MMs01865539
IBS-ZINC02441281