MMsINC Database Search


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MMsINC code: MMs00367298

Type: Neutral
Formula: C₁₈H₂₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2ncn(c12)CCC(=O)Nc1cccc(C)c1C)C

InChI:

InChI=1/C18H21N5O3/c1-11-6-5-7-13(12(11)2)20-14(24)8-9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-7,10H,8-9H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0542 kcal/mol

Physical Properties
Molecular Weight: 355.398 g/mol	logS: -3.20107	SlogP: 2.43694	Reactive groups: 0

Topological Properties
Globularity: 0.0635866	Sterimol/B1: 3.14563	Sterimol/B2: 4.36107	Sterimol/B3: 4.69515
Sterimol/B4: 5.29601	Sterimol/L: 18.6529

Surface and Volume Properties
Accessible surface: 612.594	Positive charged surface: 444.144	Negative charged surface: 168.45	Volume: 333.25
Hydrophobic surface: 491.89	Hydrophilic surface: 120.704

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: no related molecules available.