MMsINC Database Search


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MMsINC code: MMs03179468

Type: Neutral
Formula: C₁₇H₂₁N₅O

SMILES:

O=C(Nc1cccnc1)C1CCCN(C1)c1nc(cc(n1)C)C

InChI:

InChI=1/C17H21N5O/c1-12-9-13(2)20-17(19-12)22-8-4-5-14(11-22)16(23)21-15-6-3-7-18-10-15/h3,6-7,9-10,14H,4-5,8,11H2,1-2H3,(H,21,23)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.799 kcal/mol

Physical Properties
Molecular Weight: 311.389 g/mol	logS: -2.49082	SlogP: 2.34354	Reactive groups: 0

Topological Properties
Globularity: 0.0353879	Sterimol/B1: 2.19987	Sterimol/B2: 2.57118	Sterimol/B3: 3.7213
Sterimol/B4: 9.13546	Sterimol/L: 16.9618

Surface and Volume Properties
Accessible surface: 583.405	Positive charged surface: 436.218	Negative charged surface: 147.188	Volume: 307.125
Hydrophobic surface: 510.261	Hydrophilic surface: 73.144

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

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.