MMsINC Database Search


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MMsINC code: MMs01743658

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C18H21N5O2/c1-3-25-18(24)23-8-6-22(7-9-23)17-16-15(19-11-20-17)13-10-12(2)4-5-14(13)21-16/h4-5,10-11,21H,3,6-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2283 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.72516	SlogP: 2.69802	Reactive groups: 0

Topological Properties
Globularity: 0.0391213	Sterimol/B1: 2.12881	Sterimol/B2: 2.29547	Sterimol/B3: 4.65848
Sterimol/B4: 8.29659	Sterimol/L: 18.4715

Surface and Volume Properties
Accessible surface: 608.381	Positive charged surface: 444.706	Negative charged surface: 157.927	Volume: 322.375
Hydrophobic surface: 461.983	Hydrophilic surface: 146.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.