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MMsINC code: MMs01736806

Type: Neutral
Formula: C₁₇H₂₁N₅O₂

SMILES:

O=C1NC(=O)N(c2ncn(c12)CCCN(C)C)Cc1ccccc1

InChI:

InChI=1/C17H21N5O2/c1-20(2)9-6-10-21-12-18-15-14(21)16(23)19-17(24)22(15)11-13-7-4-3-5-8-13/h3-5,7-8,12H,6,9-11H2,1-2H3,(H,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-0.415952 kcal/mol

Physical Properties
Molecular Weight: 327.388 g/mol	logS: -2.66188	SlogP: 2.2376	Reactive groups: 0

Topological Properties
Globularity: 0.127147	Sterimol/B1: 4.00361	Sterimol/B2: 4.04837	Sterimol/B3: 4.76873
Sterimol/B4: 5.30945	Sterimol/L: 15.6704

Surface and Volume Properties
Accessible surface: 573.362	Positive charged surface: 431.683	Negative charged surface: 141.679	Volume: 317.875
Hydrophobic surface: 448.747	Hydrophilic surface: 124.615

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01736807
IBS-ZINC00485754