MMsINC Database Search


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MMsINC code: MMs03085638

Type: Neutral
Formula: C₁₈H₂₃N₅O

SMILES:

O=C(N1CC2(CCC1)CCN(C2)c1ncccn1)c1n(ccc1)C

InChI:

InChI=1/C18H23N5O/c1-21-10-2-5-15(21)16(24)22-11-3-6-18(13-22)7-12-23(14-18)17-19-8-4-9-20-17/h2,4-5,8-10H,3,6-7,11-14H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.374 kcal/mol

Physical Properties
Molecular Weight: 325.416 g/mol	logS: -1.9954	SlogP: 2.307	Reactive groups: 0

Topological Properties
Globularity: 0.058229	Sterimol/B1: 1.9707	Sterimol/B2: 3.46403	Sterimol/B3: 3.46967
Sterimol/B4: 6.76985	Sterimol/L: 17.7959

Surface and Volume Properties
Accessible surface: 567.94	Positive charged surface: 437.003	Negative charged surface: 130.937	Volume: 320.625
Hydrophobic surface: 485.031	Hydrophilic surface: 82.909

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